[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol

C14H19NO3S — CID 63835691

IUPAC[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol
SMILESCC1CCCC(Sc2ccc(CO)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19NO3S/c1-10-3-2-4-12(7-10)19-14-6-5-11(9-16)8-13(14)15(17)18/h5-6,8,10,12,16H,2-4,7,9H2,1H3
InChIKeyIJPAVVIAGNXVJE-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.76
Rot. Bonds4

About [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol

[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol (PubChem CID 63835691) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol
PubChem CID63835691
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol
SMILESCC1CCCC(Sc2ccc(CO)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H19NO3S/c1-10-3-2-4-12(7-10)19-14-6-5-11(9-16)8-13(14)15(17)18/h5-6,8,10,12,16H,2-4,7,9H2,1H3
InChIKeyIJPAVVIAGNXVJE-UHFFFAOYSA-N
XLogP3.76
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol
CID 63834972
1-[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]ethanol
CID 63835782
[2-(3-methylcyclohexyl)sulfanyl-5-nitrophenyl]methanol
CID 63835168
[4-[methyl-(3-methylcyclohexyl)amino]-3-nitrophenyl]methanol
CID 61446253
[4-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrol-2-yl]methylsulfanyl]-3-nitrophenyl]methanol
CID 166372106
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797
3-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 115542654
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268
2-[4-(hydroxymethyl)-2-nitrophenoxy]cyclopentan-1-ol
CID 60884404
4-bromo-1-cyclohexylsulfanyl-2-nitrobenzene
CID 60647428
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
3-(3-methylcyclohexyl)sulfanyl-2-nitro-N-propylaniline
CID 80888408

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol?
The IUPAC name of [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol (CID 63835691) is [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol.
What is the SMILES notation for [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol?
The canonical SMILES for [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol is CC1CCCC(Sc2ccc(CO)cc2[N+](=O)[O-])C1.
What is the InChIKey of [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol?
The InChIKey is IJPAVVIAGNXVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-10-3-2-4-12(7-10)19-14-6-5-11(9-16)8-13(14)15(17)18/h5-6,8,10,12,16H,2-4,7,9H2,1H3.
What are the key properties of [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol?
[4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol has a molecular weight of 281.38 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylcyclohexyl)sulfanyl-3-nitrophenyl]methanol is sourced from PubChem (CID 63835691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).